Applications of Polarizable Continuum Models To Determine Accurate Solution-Phase Thermochemical Values Across a Broad Range of Cation Charge – The Case of U(III–VI)

2014 ◽  
Vol 11 (1) ◽  
pp. 55-63 ◽  
Author(s):  
Payal Parmar ◽  
Alex Samuels ◽  
Aurora E. Clark
Keyword(s):  
Accurate Solution ◽  
Solution Phase ◽  
Continuum Models ◽  
Polarizable Continuum ◽  
Cation Charge

scholarly journals Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

2015 ◽  
Vol 11 (7) ◽  
pp. 3131-3144 ◽  
Author(s):  
Fang Liu ◽  
Nathan Luehr ◽  
Heather J. Kulik ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Continuum Models ◽  
Graphical Processing Units ◽  
Solvated Molecules ◽  
Graphical Processing ◽  
Polarizable Continuum

Analytical second derivatives of the free energy in solution by polarizable continuum models

1998 ◽  
Vol 109 (15) ◽  
pp. 6246-6254 ◽  
Author(s):  
Maurizio Cossi ◽  
Vincenzo Barone
Keyword(s):  
Free Energy ◽  
Continuum Models ◽  
Second Derivatives ◽  
Polarizable Continuum ◽  
Derivatives Of

scholarly journals An open quantum system theory for polarizable continuum models

2020 ◽  
Vol 152 (17) ◽  
pp. 174114
Author(s):  
Ciro A. Guido ◽  
Marta Rosa ◽  
Roberto Cammi ◽  
Stefano Corni
Keyword(s):  
System Theory ◽  
Quantum System ◽  
Open Quantum System ◽  
Continuum Models ◽  
Open Quantum ◽  
Polarizable Continuum

A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model

2019 ◽  
Vol 21 (35) ◽  
pp. 18920-18929 ◽  
Author(s):  
Yu-ichiro Izato ◽  
Akira Matsugi ◽  
Mitsuo Koshi ◽  
Atsumi Miyake
Keyword(s):  
Liquid Phase ◽  
Simple Model ◽  
Condensed Phase ◽  
Quantum Chemical ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Heuristic Approach ◽  
Continuum Models ◽  
Quantum Chemical Approach ◽  
Polarizable Continuum

A simple model based on a quantum chemical approach with polarizable continuum models (PCMs) to provide reasonable translational and rotational entropies for liquid phase molecules was developed.

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

2011 ◽  
Vol 115 (49) ◽  
pp. 14556-14562 ◽  
Author(s):  
Raphael F. Ribeiro ◽  
Aleksandr V. Marenich ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Free Energy ◽  
Vibrational Frequencies ◽  
Solution Phase ◽  
Continuum Models ◽  
Free Energy Of Solvation

scholarly journals Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

ACS Catalysis ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 920-931 ◽  
Author(s):  
Joseph A. Gauthier ◽  
Stefan Ringe ◽  
Colin F. Dickens ◽  
Alejandro J. Garza ◽  
Alexis T. Bell ◽  
...  
Keyword(s):  
Electrochemical Reaction ◽  
Continuum Models ◽  
Polarizable Continuum
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